Information card for entry 4028259

Structure parameters

• Formula: C18 H24 N2 O9 S
• Calculated formula: C18 H24 N2 O9 S
• SMILES: S(=O)(=O)(c1ccc(N(=O)=O)cc1)N1C[C@H](COC[C@H]2O[C@H](CC[C@H]12)CC(=O)OC)O
• Title of publication: Synthesis of Stereochemically and Skeletally Diverse Fused Ring Systems from Functionalized C-Glycosides
• Authors of publication: Baudouin Gerard; Maurice D. Lee; Sivaraman Dandapani; Jeremy R. Duvall; Mark E. Fitzgerald; Sarathy Kesavan; Jason T. Lowe; Jean-Charles Marié; Bhaumik A. Pandya; Byung-Chul Suh; Morgan Welzel O'Shea; Michael Dombrowski; Diane Hamann; Berenice Lemercier; Tiffanie Murillo; Lakshmi B. Akella; Michael A. Foley; Lisa A. Marcaurelle
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 5160 - 5171
• a: 6.9155 ± 0.0002 Å
• b: 12.1618 ± 0.0003 Å
• c: 23.7255 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1995.43 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No